[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate

C17H14N8O2 — CID 169378799

IUPAC[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1
InChIInChI=1S/C17H14N8O2/c1-8(26)27-10-4-2-3-9(5-10)14-12-13(20)11(6-18)15(21)24-16(12)25-17(23-14)22-7-19/h2-5,14H,1H3,(H6,20,21,22,23,24,25)
InChIKeyFCOZDBBEJRUNHY-UHFFFAOYSA-N
MW362.35 g/mol
LogP0.98
Rot. Bonds2

About [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate

[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate (PubChem CID 169378799) has the molecular formula C17H14N8O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate
PubChem CID169378799
Molecular FormulaC17H14N8O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1
InChIInChI=1S/C17H14N8O2/c1-8(26)27-10-4-2-3-9(5-10)14-12-13(20)11(6-18)15(21)24-16(12)25-17(23-14)22-7-19/h2-5,14H,1H3,(H6,20,21,22,23,24,25)
InChIKeyFCOZDBBEJRUNHY-UHFFFAOYSA-N
XLogP0.98
TPSA175.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate?
The IUPAC name of [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate (CID 169378799) is [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate.
What is the SMILES notation for [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate?
The canonical SMILES for [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate is CC(=O)Oc1cccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1.
What is the InChIKey of [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate?
The InChIKey is FCOZDBBEJRUNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8O2/c1-8(26)27-10-4-2-3-9(5-10)14-12-13(20)11(6-18)15(21)24-16(12)25-17(23-14)22-7-19/h2-5,14H,1H3,(H6,20,21,22,23,24,25).
What are the key properties of [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate?
[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate has a molecular weight of 362.35 g/mol, XLogP of 0.98, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate is sourced from PubChem (CID 169378799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).